          *****************************************************
          *                                                   *
          *               PWDFT PSPW Calculation              *
          *                                                   *
          *  [ (Grassmann/Stiefel manifold implementation) ]  *
          *  [              C++ implementation             ]  *
          *                                                   *
          *              version #7.00   02/27/21             *
          *                                                   *
          *    This code was developed by Eric J. Bylaska,    *
          *    Abhishek Bagusetty, David H. Bross, ...        *
          *                                                   *
          *****************************************************
          >>> job started at       Wed Mar 22 13:22:00 2023 <<<

 psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps


 generating 1d pseudopotential file: ./C.psp

 initializing nwpw_APC object
 ----------------------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - not self-consistent

 writing formatted psp filename: ./C.vpp

 writing formatted psp filename: ./H.vpp
 generating random psi from scratch
 Warning - Gram-Schmidt being performed on psi2
         - exact norm = 8.00000 norm=11.20054 corrected norm=8.00000 (error=3.20054)

          ==============  summary of input  ==================

 input psi filename: ./nwchemex.movecs

 number of processors used: 8
 processor grid           : 8 x1
 parallel mapping         : 2d-hcurve
 parallel mapping         : balanced

 options:
   boundary conditions  = periodic
   electron spin        = restricted
   exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C   valence charge =  4.0  lmax =2
             comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  2
             local potential used            =  2
             number of non-local projections =  4
             cutoff =    0.800   0.850   0.850
      2: H   valence charge =  1.0  lmax =1
             comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  1
             local potential used            =  1
             number of non-local projections =  1
             cutoff =    0.800   0.800

 total charge =   0.000

 atom composition:
   C : 1   H : 4

 initial ion positions (au):
   1 C	(    0.00000    0.00000    0.00000 ) - atomic mass = 12.000
   2 H	(    0.00000   -1.68186   -1.18920 ) - atomic mass =  1.008
   3 H	(    0.00000    1.68186   -1.18920 ) - atomic mass =  1.008
   4 H	(   -1.68186    0.00000    1.18920 ) - atomic mass =  1.008
   5 H	(    1.68186    0.00000    1.18920 ) - atomic mass =  1.008
   G.C.	(    0.00000    0.00000    0.00000 )
 C.O.M.	(    0.00000    0.00000    0.00000 )

 real space Electric field:
     Electric Field (au) = (   0.00000    0.00000    0.00000 )
             Center (au) = (   0.00000    0.00000    0.00000 )


 number of electrons: spin up =     4 (   4 per task) down =     4 (   4 per task)

 supercell:
      volume =   11427.15
      lattice:    a1 = <   22.524    0.000    0.000 >
                  a2 = <    0.000   22.524    0.000 >
                  a3 = <    0.000    0.000   22.524 >
      reciprocal: b1 = <    0.279    0.000    0.000 >
                  b2 = <    0.000    0.279    0.000 >
                  b3 = <    0.000    0.000    0.279 >
      lattice:    a =      22.524 b =     22.524 c =      22.524
                  alpha =  90.000 beta =  90.000 gamma =  90.000
      density cutoff = 20.000 fft =  48 x   48 x   48  (   24443 waves     3055 per task)
      wavefnc cutoff = 10.000 fft =  48 x   48 x   48  (    8635 waves     1082 per task)

 Ewald parameters:
      energy cutoff =  20.000 fft =  48 x   48 x   48  (   24443 waves     3056 per task)
      Ewald summation: cut radius =   7.170 and   1
                       Mandelung Wigner-Seitz =  1.76011888 (alpha =  2.83729748 rs = 13.97278811)

 technical parameters:
      fixed step: time step =        5.80  ficticious mass =   400000.00
      tolerance =   1.000e-09 (energy)    1.000e+00 (density)    1.000e-04 (ion)
      max iterations =       1000 (   10 inner   100 outer)
      minimizer = Grassmann conjugate gradient



     ============ Grassmann conjugate gradient iteration ============
          >>> iteration started at Wed Mar 22 13:22:00 2023  <<<
     iter.                 Energy          DeltaE        DeltaRho
     ----------------------------------------------------------------
        - 15 steepest descent iterations performed
        10       2.212667000976e+01   -9.073869e-02    3.070996e-08
        20       3.043497017603e+01   -1.156230e-01    3.079984e-08
        30      -3.268576229723e+00   -8.019197e-01    1.544403e-03
        40      -6.163954158559e+00   -2.156913e-01    1.343751e-03
        50      -7.761069972067e+00   -6.910690e-02    9.971562e-04
        60      -8.004618980049e+00   -2.445677e-04    2.207620e-06
        70      -8.004884338953e+00   -3.872844e-07    5.817324e-09
        80      -8.004884709510e+00   -5.000125e-10    2.370000e-12
     *** tolerance ok. iteration terminated
          >>> iteration ended at   Wed Mar 22 13:22:07 2023  <<<

     ==============  energy results (Molecule object)  ==============


 number of electrons: spin up=     4.00000  down=     4.00000 (real space)


 total     energy    :   -8.0048847095e+00 (   -1.60098e+00 /ion)
 total orbital energy:   -3.3307444815e+00 (   -8.32686e-01 /electron)
 hartree energy      :    1.1149923043e+01 (    2.78748e+00 /electron)
 exc-corr energy     :   -3.1592006040e+00 (   -7.89800e-01 /electron)
 ion-ion energy      :    5.5453342775e+00 (    1.10907e+00 /ion)

 kinetic (planewave) :    6.0257777697e+00 (    1.50644e+00 /electron)
 V_local (planewave) :   -2.6995463905e+01 (   -6.74887e+00 /electron)
 V_nl    (planewave) :   -5.7125528990e-01 (   -1.42814e-01 /electron)
 V_Coul  (planewave) :    2.2299846085e+01 (    5.57496e+00 /electron)
 V_xc    (planewave) :   -4.0896491410e+00 (   -1.02241e+00 /electron)
 Viral Coefficient   :   -1.5527493062e+00

 orbital energy:
    -3.4457879e-01 (  -9.377eV)
    -3.4457910e-01 (  -9.377eV)
    -3.4460887e-01 (  -9.377eV)
    -6.3160548e-01 ( -17.187eV)

== Center of Charge ==

spin up    = (    0.0000    -0.0000     0.0000 )
spin down  = (    0.0000    -0.0000     0.0000 )
     total = (    0.0000    -0.0000     0.0000 )
ionic      = (    0.0000     0.0000     0.0000 )

== Molecular Dipole wrt Center of Mass ==

mu   = (   -0.0000     0.0000    -0.0000 ) au
|mu| =      0.0000 au (     0.0000 Debye )


*************************************************************
**                                                         **
**          PSPW Atomic Point Charge (APC) Analysis        **
**                                                         **
**   Point charge analysis based on paper by P.E. Blochl   **
**         (J. Chem. Phys. vol 103, page 7422, 1995)       **
**                                                         **
*************************************************************

 nwpw_APC object
 ---------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - not self-consistent


 charge analysis on each atom
 ----------------------------

      no  atom        Qelc        Qion      Qtotal
   -----  ----     -------     -------     -------
       1    C       -4.357       4.000      -0.357
       2    H       -0.911       1.000       0.089
       3    H       -0.911       1.000       0.089
       4    H       -0.911       1.000       0.089
       5    H       -0.911       1.000       0.089
       Total Q      -8.000       8.000       0.000


 Gaussian coefficients of model density
 --------------------------------------

      no  atom     g=0.000     g=0.600     g=0.900     g=1.350
   -----  ----     -------     -------     -------     -------
       1     C       4.000       0.118      -0.153      -4.322
       2     H       1.000      -0.880       1.004      -1.035
       3     H       1.000      -0.880       1.004      -1.035
       4     H       1.000      -0.880       1.004      -1.035
       5     H       1.000      -0.880       1.004      -1.035


 output psi to filename: ./nwchemex.movecs

 -----------------
 cputime in seconds
 prologue    : 2.988e-01
 main loop   : 6.403e+00
 epilogue    : 1.224e-02
 total       : 6.714e+00
 cputime/step: 1.654e-02 ( 387 evaluations, 80 linesearches)

 Time spent doing      total        step             percent
 total time            6.720210e+00 1.736488e-02     100.00%
 total FFT time        3.878963e+00 1.002316e-02      57.72%
 lagrange multipliers  6.152792e-03 1.589869e-05       0.09%
 local potentials      1.851190e-04 4.783437e-07       0.00%
 non-local potentials  1.544448e-01 3.990820e-04       2.30%
 ffm_dgemm             4.568343e-02 1.180450e-04       0.68%
 fmf_dgemm             3.140507e-02 8.115006e-05       0.47%
 m_diagonalize         1.843176e-03 4.762729e-06       0.03%
 mmm_multiply          1.517620e-04 3.921499e-07       0.00%
 SCVtrans              4.847780e-04 1.252656e-06       0.01%

 >>> job completed at     Wed Mar 22 13:22:07 2023 <<<
          *****************************************************
          *                                                   *
          *               PWDFT PSPW Calculation              *
          *                                                   *
          *  [ (Grassmann/Stiefel manifold implementation) ]  *
          *  [              C++ implementation             ]  *
          *                                                   *
          *              version #7.00   02/27/21             *
          *                                                   *
          *    This code was developed by Eric J. Bylaska,    *
          *    Abhishek Bagusetty, David H. Bross, ...        *
          *                                                   *
          *****************************************************
          >>> job started at       Wed Mar 22 13:22:07 2023 <<<

 psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps



 initializing nwpw_APC object
 ----------------------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - not self-consistent

 writing formatted psp filename: ./C.vpp

 writing formatted psp filename: ./H.vpp
 psi grids are being converted: 
 -----------------------------: 
 converting .... psi:1 spin:1
 converting .... psi:2 spin:1
 converting .... psi:3 spin:1
 converting .... psi:4 spin:1

 input psi exists, reading from file: ./nwchemex.movecs

          ==============  summary of input  ==================

 input psi filename: ./nwchemex.movecs

 number of processors used: 8
 processor grid           : 8 x1
 parallel mapping         : 2d-hcurve
 parallel mapping         : balanced

 options:
   boundary conditions  = periodic
   electron spin        = restricted
   exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C   valence charge =  4.0  lmax =2
             comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  2
             local potential used            =  2
             number of non-local projections =  4
             cutoff =    0.800   0.850   0.850
      2: H   valence charge =  1.0  lmax =1
             comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  1
             local potential used            =  1
             number of non-local projections =  1
             cutoff =    0.800   0.800

 total charge =   0.000

 atom composition:
   C : 1   H : 4

 initial ion positions (au):
   1 C	(    0.00000    0.00000    0.00000 ) - atomic mass = 12.000
   2 H	(    0.00000   -1.68186   -1.18920 ) - atomic mass =  1.008
   3 H	(    0.00000    1.68186   -1.18920 ) - atomic mass =  1.008
   4 H	(   -1.68186    0.00000    1.18920 ) - atomic mass =  1.008
   5 H	(    1.68186    0.00000    1.18920 ) - atomic mass =  1.008
   G.C.	(    0.00000    0.00000    0.00000 )
 C.O.M.	(    0.00000    0.00000    0.00000 )

 real space Electric field:
     Electric Field (au) = (   0.00000    0.00000    0.00000 )
             Center (au) = (   0.00000    0.00000    0.00000 )


 number of electrons: spin up =     4 (   4 per task) down =     4 (   4 per task)

 supercell:
      volume =   11427.15
      lattice:    a1 = <   22.524    0.000    0.000 >
                  a2 = <    0.000   22.524    0.000 >
                  a3 = <    0.000    0.000   22.524 >
      reciprocal: b1 = <    0.279    0.000    0.000 >
                  b2 = <    0.000    0.279    0.000 >
                  b3 = <    0.000    0.000    0.279 >
      lattice:    a =      22.524 b =     22.524 c =      22.524
                  alpha =  90.000 beta =  90.000 gamma =  90.000
      density cutoff = 40.000 fft =  70 x   70 x   70  (   69109 waves     8638 per task)
      wavefnc cutoff = 20.000 fft =  70 x   70 x   70  (   24443 waves     3058 per task)

 Ewald parameters:
      energy cutoff =  40.000 fft =  70 x   70 x   70  (   69109 waves     8639 per task)
      Ewald summation: cut radius =   7.170 and   1
                       Mandelung Wigner-Seitz =  1.76011888 (alpha =  2.83729748 rs = 13.97278811)

 technical parameters:
      fixed step: time step =        5.80  ficticious mass =   400000.00
      tolerance =   1.000e-09 (energy)    1.000e+00 (density)    1.000e-04 (ion)
      max iterations =       1000 (   10 inner   100 outer)
      minimizer = Grassmann conjugate gradient



     ============ Grassmann conjugate gradient iteration ============
          >>> iteration started at Wed Mar 22 13:22:07 2023  <<<
     iter.                 Energy          DeltaE        DeltaRho
     ----------------------------------------------------------------
        - 15 steepest descent iterations performed
        10      -8.100886401637e+00   -2.403715e-05    2.050736e-07
        20      -8.100916832098e+00   -5.390028e-08    8.935025e-10
        30      -8.100916942729e+00   -6.377725e-10    2.740636e-12
     *** tolerance ok. iteration terminated
          >>> iteration ended at   Wed Mar 22 13:22:14 2023  <<<

     ==============  energy results (Molecule object)  ==============


 number of electrons: spin up=     4.00000  down=     4.00000 (real space)


 total     energy    :   -8.1009169427e+00 (   -1.62018e+00 /ion)
 total orbital energy:   -3.3061482981e+00 (   -8.26537e-01 /electron)
 hartree energy      :    1.1275955423e+01 (    2.81899e+00 /electron)
 exc-corr energy     :   -3.1783710151e+00 (   -7.94593e-01 /electron)
 ion-ion energy      :    5.5453342775e+00 (    1.10907e+00 /ion)

 kinetic (planewave) :    6.2995969593e+00 (    1.57490e+00 /electron)
 V_local (planewave) :   -2.7309842579e+01 (   -6.82746e+00 /electron)
 V_nl    (planewave) :   -7.3359000842e-01 (   -1.83398e-01 /electron)
 V_Coul  (planewave) :    2.2551910846e+01 (    5.63798e+00 /electron)
 V_xc    (planewave) :   -4.1142235159e+00 (   -1.02856e+00 /electron)
 Viral Coefficient   :   -1.5248190193e+00

 orbital energy:
    -3.4481163e-01 (  -9.383eV)
    -3.4482376e-01 (  -9.383eV)
    -3.4482376e-01 (  -9.383eV)
    -6.1861499e-01 ( -16.834eV)

== Center of Charge ==

spin up    = (    0.0000    -0.0000    -0.0000 )
spin down  = (    0.0000    -0.0000    -0.0000 )
     total = (    0.0000    -0.0000    -0.0000 )
ionic      = (    0.0000     0.0000     0.0000 )

== Molecular Dipole wrt Center of Mass ==

mu   = (   -0.0000     0.0000     0.0000 ) au
|mu| =      0.0000 au (     0.0000 Debye )


*************************************************************
**                                                         **
**          PSPW Atomic Point Charge (APC) Analysis        **
**                                                         **
**   Point charge analysis based on paper by P.E. Blochl   **
**         (J. Chem. Phys. vol 103, page 7422, 1995)       **
**                                                         **
*************************************************************

 nwpw_APC object
 ---------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - not self-consistent


 charge analysis on each atom
 ----------------------------

      no  atom        Qelc        Qion      Qtotal
   -----  ----     -------     -------     -------
       1    C       -4.413       4.000      -0.413
       2    H       -0.897       1.000       0.103
       3    H       -0.897       1.000       0.103
       4    H       -0.897       1.000       0.103
       5    H       -0.897       1.000       0.103
       Total Q      -8.000       8.000      -0.000


 Gaussian coefficients of model density
 --------------------------------------

      no  atom     g=0.000     g=0.600     g=0.900     g=1.350
   -----  ----     -------     -------     -------     -------
       1     C       4.000       0.005      -0.109      -4.310
       2     H       1.000      -0.863       0.973      -1.007
       3     H       1.000      -0.863       0.973      -1.007
       4     H       1.000      -0.863       0.973      -1.007
       5     H       1.000      -0.863       0.973      -1.007


 output psi to filename: ./nwchemex.movecs

 -----------------
 cputime in seconds
 prologue    : 4.326e-01
 main loop   : 6.782e+00
 epilogue    : 3.724e-02
 total       : 7.252e+00
 cputime/step: 6.280e-02 ( 108 evaluations, 30 linesearches)

 Time spent doing      total        step             percent
 total time            1.399813e+01 1.296123e-01     100.00%
 total FFT time        8.280919e+00 7.667518e-02      59.16%
 lagrange multipliers  1.093935e-02 1.012903e-04       0.08%
 local potentials      8.399840e-04 7.777630e-06       0.01%
 non-local potentials  3.016410e-01 2.792972e-03       2.15%
 ffm_dgemm             9.550159e-02 8.842740e-04       0.68%
 fmf_dgemm             5.757758e-02 5.331258e-04       0.41%
 m_diagonalize         2.503998e-03 2.318517e-05       0.02%
 mmm_multiply          2.029370e-04 1.879046e-06       0.00%
 SCVtrans              6.226800e-04 5.765556e-06       0.00%

 >>> job completed at     Wed Mar 22 13:22:14 2023 <<<
          *****************************************************
          *                                                   *
          *               PWDFT PSPW Calculation              *
          *                                                   *
          *  [ (Grassmann/Stiefel manifold implementation) ]  *
          *  [              C++ implementation             ]  *
          *                                                   *
          *              version #7.00   02/27/21             *
          *                                                   *
          *    This code was developed by Eric J. Bylaska,    *
          *    Abhishek Bagusetty, David H. Bross, ...        *
          *                                                   *
          *****************************************************
          >>> job started at       Wed Mar 22 13:22:14 2023 <<<

 psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps



 initializing nwpw_APC object
 ----------------------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 APC u:        1         0.08594
 APC u:        2         0.00683
 APC u:        3         0.01041
 APC u:        4         0.01015
 APC u:        5         0.01373
 - self-consistent

 writing formatted psp filename: ./C.vpp

 writing formatted psp filename: ./H.vpp
 psi grids are being converted: 
 -----------------------------: 
 converting .... psi:1 spin:1
 converting .... psi:2 spin:1
 converting .... psi:3 spin:1
 converting .... psi:4 spin:1

 input psi exists, reading from file: ./nwchemex.movecs

          ==============  summary of input  ==================

 input psi filename: ./nwchemex.movecs

 number of processors used: 8
 processor grid           : 8 x1
 parallel mapping         : 2d-hcurve
 parallel mapping         : balanced

 options:
   boundary conditions  = periodic
   electron spin        = restricted
   exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C   valence charge =  4.0  lmax =2
             comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  2
             local potential used            =  2
             number of non-local projections =  4
             cutoff =    0.800   0.850   0.850
      2: H   valence charge =  1.0  lmax =1
             comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  1
             local potential used            =  1
             number of non-local projections =  1
             cutoff =    0.800   0.800

 total charge =   0.000

 atom composition:
   C : 1   H : 4

 initial ion positions (au):
   1 C	(    0.00000    0.00000    0.00000 ) - atomic mass = 12.000
   2 H	(    0.00000   -1.68186   -1.18920 ) - atomic mass =  1.008
   3 H	(    0.00000    1.68186   -1.18920 ) - atomic mass =  1.008
   4 H	(   -1.68186    0.00000    1.18920 ) - atomic mass =  1.008
   5 H	(    1.68186    0.00000    1.18920 ) - atomic mass =  1.008
   G.C.	(    0.00000    0.00000    0.00000 )
 C.O.M.	(    0.00000    0.00000    0.00000 )

 real space Electric field:
     Electric Field (au) = (   0.00000    0.00000    0.00000 )
             Center (au) = (   0.00000    0.00000    0.00000 )


 number of electrons: spin up =     4 (   4 per task) down =     4 (   4 per task)

 supercell:
      volume =   11427.15
      lattice:    a1 = <   22.524    0.000    0.000 >
                  a2 = <    0.000   22.524    0.000 >
                  a3 = <    0.000    0.000   22.524 >
      reciprocal: b1 = <    0.279    0.000    0.000 >
                  b2 = <    0.000    0.279    0.000 >
                  b3 = <    0.000    0.000    0.279 >
      lattice:    a =      22.524 b =     22.524 c =      22.524
                  alpha =  90.000 beta =  90.000 gamma =  90.000
      density cutoff = 60.000 fft =  80 x   80 x   80  (  126944 waves    15868 per task)
      wavefnc cutoff = 30.000 fft =  80 x   80 x   80  (   44864 waves     5608 per task)

 Ewald parameters:
      energy cutoff =  60.000 fft =  80 x   80 x   80  (  126944 waves    15868 per task)
      Ewald summation: cut radius =   7.170 and   1
                       Mandelung Wigner-Seitz =  1.76011888 (alpha =  2.83729748 rs = 13.97278811)

 technical parameters:
      fixed step: time step =        5.80  ficticious mass =   400000.00
      tolerance =   1.000e-09 (energy)    1.000e+00 (density)    1.000e-04 (ion)
      max iterations =       1000 (   10 inner   100 outer)
      minimizer = Grassmann conjugate gradient



     ============ Grassmann conjugate gradient iteration ============
          >>> iteration started at Wed Mar 22 13:22:15 2023  <<<
     iter.                 Energy          DeltaE        DeltaRho
     ----------------------------------------------------------------
        - 15 steepest descent iterations performed
        10      -8.182002552577e+00   -6.061960e-04    1.730027e-05
        20      -8.182838159664e+00   -7.879714e-06    9.545575e-08
        30      -8.182846891944e+00   -7.012609e-08    7.247563e-10
        40      -8.182847052999e+00   -1.416657e-09    8.184430e-12
        50      -8.182847053862e+00   -8.627232e-10    2.687794e-12
     *** tolerance ok. iteration terminated
          >>> iteration ended at   Wed Mar 22 13:22:33 2023  <<<

     ==============  energy results (Molecule object)  ==============


 number of electrons: spin up=     4.00000  down=     4.00000 (real space)


 APC Potential:
   0.085935751   0.006829099   0.010413934   0.010145375   0.013730210

 APC Point Charges:
  -1.525526267   0.390010478   0.381021996   0.381739362   0.372754430


 total     energy    :   -8.1828470539e+00 (   -1.63657e+00 /ion)
 total orbital energy:   -4.5638883941e+00 (   -1.14097e+00 /electron)
 hartree energy      :    1.1599523312e+01 (    2.89988e+00 /electron)
 exc-corr energy     :   -3.2070424736e+00 (   -8.01761e-01 /electron)
 APC energy          :   -1.1547500130e-01 (   -2.30950e-02 /ion)
 ion-ion energy      :    5.5453335893e+00 (    1.10907e+00 /ion)

 kinetic (planewave) :    6.3978294148e+00 (    1.59946e+00 /electron)
 V_local (planewave) :   -2.9282894508e+01 (   -7.32072e+00 /electron)
 V_nl    (planewave) :   -7.2332420570e-01 (   -1.80831e-01 /electron)
 V_Coul  (planewave) :    2.3199046623e+01 (    5.79976e+00 /electron)
 V_xc    (planewave) :   -4.1545457187e+00 (   -1.03864e+00 /electron)
 K.S. V_APC energy   :   -1.6032028190e+00 (   -3.20641e-01 /ion)
 Viral Coefficient   :   -1.7133494969e+00

 orbital energy:
    -4.9914369e-01 ( -13.582eV)
    -4.9954375e-01 ( -13.593eV)
    -4.9994015e-01 ( -13.604eV)
    -7.8331660e-01 ( -21.315eV)

== Center of Charge ==

spin up    = (    0.0019     0.0019     0.0025 )
spin down  = (    0.0019     0.0019     0.0025 )
     total = (    0.0019     0.0019     0.0025 )
ionic      = (    0.0000     0.0000     0.0000 )

== Molecular Dipole wrt Center of Mass ==

mu   = (   -0.0153    -0.0154    -0.0200 ) au
|mu| =      0.0295 au (     0.0750 Debye )


 Ion Forces (au):
   1 C	(   -0.00017   -0.00015   -0.00020 )
   2 H	(   -0.00045    0.01416    0.00973 )
   3 H	(   -0.00047   -0.01307    0.00829 )
   4 H	(    0.01229   -0.00047   -0.00962 )
   5 H	(   -0.01120   -0.00048   -0.00820 )



*************************************************************
**                                                         **
**          PSPW Atomic Point Charge (APC) Analysis        **
**                                                         **
**   Point charge analysis based on paper by P.E. Blochl   **
**         (J. Chem. Phys. vol 103, page 7422, 1995)       **
**                                                         **
*************************************************************

 nwpw_APC object
 ---------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - self-consistent

 APC Potential:
   0.085935751   0.006829099   0.010413934   0.010145375   0.013730210

 APC Point Charges:
  -1.525526267   0.390010478   0.381021996   0.381739362   0.372754430


 charge analysis on each atom
 ----------------------------

      no  atom        Qelc        Qion      Qtotal
   -----  ----     -------     -------     -------
       1    C       -5.526       4.000      -1.526
       2    H       -0.610       1.000       0.390
       3    H       -0.619       1.000       0.381
       4    H       -0.618       1.000       0.382
       5    H       -0.627       1.000       0.373
       Total Q      -8.000       8.000       0.000


 Gaussian coefficients of model density
 --------------------------------------

      no  atom     g=0.000     g=0.600     g=0.900     g=1.350
   -----  ----     -------     -------     -------     -------
       1     C       4.000      -1.892       4.158      -7.791
       2     H       1.000      -0.930       1.102      -0.782
       3     H       1.000      -0.950       1.144      -0.813
       4     H       1.000      -0.948       1.140      -0.811
       5     H       1.000      -0.968       1.182      -0.842


 output psi to filename: ./nwchemex.movecs

 -----------------
 cputime in seconds
 prologue    : 5.609e-01
 main loop   : 1.800e+01
 epilogue    : 1.055e-01
 total       : 1.867e+01
 cputime/step: 1.242e-01 ( 145 evaluations, 41 linesearches)

 Time spent doing      total        step             percent
 total time            3.270758e+01 2.255695e-01     100.00%
 total FFT time        1.689736e+01 1.165335e-01      51.66%
 lagrange multipliers  1.969867e-02 1.358529e-04       0.06%
 local potentials      7.676014e-02 5.293803e-04       0.23%
 non-local potentials  6.861524e-01 4.732085e-03       2.10%
 ffm_dgemm             2.318948e-01 1.599275e-03       0.71%
 fmf_dgemm             1.241573e-01 8.562569e-04       0.38%
 m_diagonalize         3.465406e-03 2.389935e-05       0.01%
 mmm_multiply          2.889440e-04 1.992717e-06       0.00%
 SCVtrans              8.250200e-04 5.689793e-06       0.00%

 >>> job completed at     Wed Mar 22 13:22:33 2023 <<<
          *****************************************************
          *                                                   *
          *               PWDFT PSPW Calculation              *
          *                                                   *
          *  [ (Grassmann/Stiefel manifold implementation) ]  *
          *  [              C++ implementation             ]  *
          *                                                   *
          *              version #7.00   02/27/21             *
          *                                                   *
          *    This code was developed by Eric J. Bylaska,    *
          *    Abhishek Bagusetty, David H. Bross, ...        *
          *                                                   *
          *****************************************************
          >>> job started at       Wed Mar 22 13:22:33 2023 <<<

 psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps



 initializing nwpw_APC object
 ----------------------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 APC u:        1         0.08592
 APC u:        2         0.00693
 APC u:        3         0.01045
 APC u:        4         0.01018
 APC u:        5         0.01396
 - self-consistent

 reading formatted psp filename: ./C.vpp

 reading formatted psp filename: ./H.vpp
 input psi exists, reading from file: ./nwchemex.movecs

          ==============  summary of input  ==================

 input psi filename: ./nwchemex.movecs

 number of processors used: 8
 processor grid           : 8 x1
 parallel mapping         : 2d-hcurve
 parallel mapping         : balanced

 options:
   boundary conditions  = periodic
   electron spin        = restricted
   exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C   valence charge =  4.0  lmax =2
             comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  2
             local potential used            =  2
             number of non-local projections =  4
             cutoff =    0.800   0.850   0.850
      2: H   valence charge =  1.0  lmax =1
             comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  1
             local potential used            =  1
             number of non-local projections =  1
             cutoff =    0.800   0.800

 total charge =   0.000

 atom composition:
   C : 1   H : 4

 initial ion positions (au):
   1 C	(   -0.00149   -0.00015    0.00097 ) - atomic mass = 12.000
   2 H	(   -0.00225   -1.67825   -1.18901 ) - atomic mass =  1.008
   3 H	(    0.00499    1.68208   -1.18766 ) - atomic mass =  1.008
   4 H	(   -1.67785    0.00280    1.19195 ) - atomic mass =  1.008
   5 H	(    1.67800   -0.00211    1.18471 ) - atomic mass =  1.008
   G.C.	(    0.00028    0.00087    0.00019 )
 C.O.M.	(   -0.00093    0.00017    0.00072 )

 real space Electric field:
     Electric Field (au) = (   0.00000    0.00000    0.00000 )
             Center (au) = (   0.00000    0.00000    0.00000 )


 number of electrons: spin up =     4 (   4 per task) down =     4 (   4 per task)

 supercell:
      volume =   11427.15
      lattice:    a1 = <   22.524    0.000    0.000 >
                  a2 = <    0.000   22.524    0.000 >
                  a3 = <    0.000    0.000   22.524 >
      reciprocal: b1 = <    0.279    0.000    0.000 >
                  b2 = <    0.000    0.279    0.000 >
                  b3 = <    0.000    0.000    0.279 >
      lattice:    a =      22.524 b =     22.524 c =      22.524
                  alpha =  90.000 beta =  90.000 gamma =  90.000
      density cutoff = 60.000 fft =  80 x   80 x   80  (  126944 waves    15868 per task)
      wavefnc cutoff = 30.000 fft =  80 x   80 x   80  (   44864 waves     5608 per task)

 Ewald parameters:
      energy cutoff =  60.000 fft =  80 x   80 x   80  (  126944 waves    15868 per task)
      Ewald summation: cut radius =   7.170 and   1
                       Mandelung Wigner-Seitz =  1.76011888 (alpha =  2.83729748 rs = 13.97278811)

 technical parameters:
      fixed step: time step =        5.80  ficticious mass =   400000.00
      tolerance =   1.000e-09 (energy)    1.000e+00 (density)    1.000e-04 (ion)
      max iterations =       1000 (   10 inner   100 outer)
      minimizer = Grassmann conjugate gradient



     ============ Grassmann conjugate gradient iteration ============
          >>> iteration started at Wed Mar 22 13:22:33 2023  <<<
     iter.                 Energy          DeltaE        DeltaRho
     ----------------------------------------------------------------
        10      -8.182830536518e+00   -2.197608e-07    2.256621e-09
        20      -8.182830900682e+00   -4.328632e-09    9.765043e-11
        30      -8.182830904722e+00   -8.535181e-10    2.468428e-11
     *** tolerance ok. iteration terminated
          >>> iteration ended at   Wed Mar 22 13:22:42 2023  <<<

     ==============  energy results (Molecule object)  ==============


 number of electrons: spin up=     4.00000  down=     4.00000 (real space)


 APC Potential:
   0.085920346   0.006933668   0.010451605   0.010183254   0.013955978

 APC Point Charges:
  -1.526802283   0.389888597   0.380616017   0.381187413   0.375110256


 total     energy    :   -8.1828309047e+00 (   -1.63657e+00 /ion)
 total orbital energy:   -4.5679465555e+00 (   -1.14199e+00 /electron)
 hartree energy      :    1.1610278762e+01 (    2.90257e+00 /electron)
 exc-corr energy     :   -3.2089794445e+00 (   -8.02245e-01 /electron)
 APC energy          :   -1.1538521623e-01 (   -2.30770e-02 /ion)
 ion-ion energy      :    5.5582545959e+00 (    1.11165e+00 /ion)

 kinetic (planewave) :    6.4047222364e+00 (    1.60118e+00 /electron)
 V_local (planewave) :   -2.9310994972e+01 (   -7.32775e+00 /electron)
 V_nl    (planewave) :   -7.2516607956e-01 (   -1.81292e-01 /electron)
 V_Coul  (planewave) :    2.3220557524e+01 (    5.80514e+00 /electron)
 V_xc    (planewave) :   -4.1570652645e+00 (   -1.03927e+00 /electron)
 K.S. V_APC energy   :   -1.6044392132e+00 (   -3.20888e-01 /ion)
 Viral Coefficient   :   -1.7132154037e+00

 orbital energy:
    -4.9948563e-01 ( -13.592eV)
    -4.9986441e-01 ( -13.602eV)
    -5.0066215e-01 ( -13.624eV)
    -7.8396109e-01 ( -21.333eV)

== Center of Charge ==

spin up    = (    0.0005     0.0022     0.0028 )
spin down  = (    0.0005     0.0022     0.0028 )
     total = (    0.0005     0.0022     0.0028 )
ionic      = (   -0.0004     0.0005     0.0005 )

== Molecular Dipole wrt Center of Mass ==

mu   = (   -0.0068    -0.0137    -0.0188 ) au
|mu| =      0.0242 au (     0.0616 Debye )


 Ion Forces (au):
   1 C	(   -0.00101    0.00045   -0.00133 )
   2 H	(    0.00006    0.01334    0.00924 )
   3 H	(    0.00011   -0.01288    0.00824 )
   4 H	(    0.01139   -0.00053   -0.00834 )
   5 H	(   -0.01054   -0.00039   -0.00781 )



*************************************************************
**                                                         **
**          PSPW Atomic Point Charge (APC) Analysis        **
**                                                         **
**   Point charge analysis based on paper by P.E. Blochl   **
**         (J. Chem. Phys. vol 103, page 7422, 1995)       **
**                                                         **
*************************************************************

 nwpw_APC object
 ---------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - self-consistent

 APC Potential:
   0.085920346   0.006933668   0.010451605   0.010183254   0.013955978

 APC Point Charges:
  -1.526802283   0.389888597   0.380616017   0.381187413   0.375110256


 charge analysis on each atom
 ----------------------------

      no  atom        Qelc        Qion      Qtotal
   -----  ----     -------     -------     -------
       1    C       -5.527       4.000      -1.527
       2    H       -0.610       1.000       0.390
       3    H       -0.619       1.000       0.381
       4    H       -0.619       1.000       0.381
       5    H       -0.625       1.000       0.375
       Total Q      -8.000       8.000      -0.000


 Gaussian coefficients of model density
 --------------------------------------

      no  atom     g=0.000     g=0.600     g=0.900     g=1.350
   -----  ----     -------     -------     -------     -------
       1     C       4.000      -1.884       4.140      -7.783
       2     H       1.000      -0.932       1.105      -0.783
       3     H       1.000      -0.948       1.142      -0.813
       4     H       1.000      -0.954       1.152      -0.817
       5     H       1.000      -0.961       1.166      -0.830


 output psi to filename: ./nwchemex.movecs

 -----------------
 cputime in seconds
 prologue    : 4.852e-01
 main loop   : 8.737e+00
 epilogue    : 7.831e-02
 total       : 9.300e+00
 cputime/step: 1.213e-01 ( 72 evaluations, 23 linesearches)

 Time spent doing      total        step             percent
 total time            4.202364e+01 5.836616e-01     100.00%
 total FFT time        2.092312e+01 2.905989e-01      49.79%
 lagrange multipliers  1.969867e-02 2.735926e-04       0.05%
 local potentials      1.194018e-01 1.658359e-03       0.28%
 non-local potentials  8.690730e-01 1.207046e-02       2.07%
 ffm_dgemm             2.978448e-01 4.136734e-03       0.71%
 fmf_dgemm             1.627067e-01 2.259815e-03       0.39%
 m_diagonalize         4.032853e-03 5.601185e-05       0.01%
 mmm_multiply          3.368130e-04 4.677958e-06       0.00%
 SCVtrans              9.406600e-04 1.306472e-05       0.00%

 >>> job completed at     Wed Mar 22 13:22:42 2023 <<<
          *****************************************************
          *                                                   *
          *               PWDFT PSPW Calculation              *
          *                                                   *
          *  [ (Grassmann/Stiefel manifold implementation) ]  *
          *  [              C++ implementation             ]  *
          *                                                   *
          *              version #7.00   02/27/21             *
          *                                                   *
          *    This code was developed by Eric J. Bylaska,    *
          *    Abhishek Bagusetty, David H. Bross, ...        *
          *                                                   *
          *****************************************************
          >>> job started at       Wed Mar 22 13:22:42 2023 <<<

 psp_library: /home/sjplimp/nwchem/PWDFT/Nwpw/libraryps



 initializing nwpw_APC object
 ----------------------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 APC u:        1         0.08591
 APC u:        2         0.00704
 APC u:        3         0.01049
 APC u:        4         0.01022
 APC u:        5         0.01418
 - self-consistent

 reading formatted psp filename: ./C.vpp

 reading formatted psp filename: ./H.vpp
 input psi exists, reading from file: ./nwchemex.movecs

          ==============  summary of input  ==================

 input psi filename: ./nwchemex.movecs

 number of processors used: 8
 processor grid           : 8 x1
 parallel mapping         : 2d-hcurve
 parallel mapping         : balanced

 options:
   boundary conditions  = periodic
   electron spin        = restricted
   exchange-correlation = PBE96 (White and Bird) parameterization

 elements involved in the cluster:
      1: C   valence charge =  4.0  lmax =2
             comment = Parameterized (J.Phys.Chem., vol 100, page 6966) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  2
             local potential used            =  2
             number of non-local projections =  4
             cutoff =    0.800   0.850   0.850
      2: H   valence charge =  1.0  lmax =1
             comment = Parameterized (Chem.Phys.Lett., vol 322, page 447) Hamman psp 
             pseudopotential type            =  0
             highest angular component       =  1
             local potential used            =  1
             number of non-local projections =  1
             cutoff =    0.800   0.800

 total charge =   0.000

 atom composition:
   C : 1   H : 4

 initial ion positions (au):
   1 C	(   -0.00295   -0.00026    0.00196 ) - atomic mass = 12.000
   2 H	(   -0.00451   -1.67463   -1.18884 ) - atomic mass =  1.008
   3 H	(    0.00998    1.68228   -1.18614 ) - atomic mass =  1.008
   4 H	(   -1.67384    0.00559    1.19473 ) - atomic mass =  1.008
   5 H	(    1.67415   -0.00423    1.18024 ) - atomic mass =  1.008
   G.C.	(    0.00057    0.00175    0.00039 )
 C.O.M.	(   -0.00184    0.00037    0.00147 )

 real space Electric field:
     Electric Field (au) = (   0.00000    0.00000    0.00000 )
             Center (au) = (   0.00000    0.00000    0.00000 )


 number of electrons: spin up =     4 (   4 per task) down =     4 (   4 per task)

 supercell:
      volume =   11427.15
      lattice:    a1 = <   22.524    0.000    0.000 >
                  a2 = <    0.000   22.524    0.000 >
                  a3 = <    0.000    0.000   22.524 >
      reciprocal: b1 = <    0.279    0.000    0.000 >
                  b2 = <    0.000    0.279    0.000 >
                  b3 = <    0.000    0.000    0.279 >
      lattice:    a =      22.524 b =     22.524 c =      22.524
                  alpha =  90.000 beta =  90.000 gamma =  90.000
      density cutoff = 60.000 fft =  80 x   80 x   80  (  126944 waves    15868 per task)
      wavefnc cutoff = 30.000 fft =  80 x   80 x   80  (   44864 waves     5608 per task)

 Ewald parameters:
      energy cutoff =  60.000 fft =  80 x   80 x   80  (  126944 waves    15868 per task)
      Ewald summation: cut radius =   7.170 and   1
                       Mandelung Wigner-Seitz =  1.76011888 (alpha =  2.83729748 rs = 13.97278811)

 technical parameters:
      fixed step: time step =        5.80  ficticious mass =   400000.00
      tolerance =   1.000e-09 (energy)    1.000e+00 (density)    1.000e-04 (ion)
      max iterations =       1000 (   10 inner   100 outer)
      minimizer = Grassmann conjugate gradient



     ============ Grassmann conjugate gradient iteration ============
          >>> iteration started at Wed Mar 22 13:22:43 2023  <<<
     iter.                 Energy          DeltaE        DeltaRho
     ----------------------------------------------------------------
        10      -8.182810981296e+00   -2.215203e-07    2.287391e-09
        20      -8.182811349779e+00   -4.397116e-09    9.867630e-11
        30      -8.182811353896e+00   -8.712249e-10    2.529314e-11
     *** tolerance ok. iteration terminated
          >>> iteration ended at   Wed Mar 22 13:22:52 2023  <<<

     ==============  energy results (Molecule object)  ==============


 number of electrons: spin up=     4.00000  down=     4.00000 (real space)


 APC Potential:
   0.085906808   0.007038029   0.010488847   0.010220347   0.014180797

 APC Point Charges:
  -1.528276296   0.389813767   0.380247595   0.380646249   0.377568684


 total     energy    :   -8.1828113539e+00 (   -1.63656e+00 /ion)
 total orbital energy:   -4.5719731943e+00 (   -1.14299e+00 /electron)
 hartree energy      :    1.1620965705e+01 (    2.90524e+00 /electron)
 exc-corr energy     :   -3.2109106077e+00 (   -8.02728e-01 /electron)
 APC energy          :   -1.1531289664e-01 (   -2.30626e-02 /ion)
 ion-ion energy      :    5.5711220539e+00 (    1.11422e+00 /ion)

 kinetic (planewave) :    6.4116085002e+00 (    1.60290e+00 /electron)
 V_local (planewave) :   -2.9338922355e+01 (   -7.33473e+00 /electron)
 V_nl    (planewave) :   -7.2701401240e-01 (   -1.81754e-01 /electron)
 V_Coul  (planewave) :    2.3241931410e+01 (    5.81048e+00 /electron)
 V_xc    (planewave) :   -4.1595767371e+00 (   -1.03989e+00 /electron)
 K.S. V_APC energy   :   -1.6056522586e+00 (   -3.21130e-01 /ion)
 Viral Coefficient   :   -1.7130774117e+00

 orbital energy:
    -4.9974205e-01 ( -13.599eV)
    -5.0024034e-01 ( -13.612eV)
    -5.0140335e-01 ( -13.644eV)
    -7.8460085e-01 ( -21.350eV)

== Center of Charge ==

spin up    = (   -0.0010     0.0025     0.0032 )
spin down  = (   -0.0010     0.0025     0.0032 )
     total = (   -0.0010     0.0025     0.0032 )
ionic      = (   -0.0007     0.0010     0.0010 )

== Molecular Dipole wrt Center of Mass ==

mu   = (    0.0018    -0.0121    -0.0176 ) au
|mu| =      0.0214 au (     0.0545 Debye )


 Ion Forces (au):
   1 C	(   -0.00190    0.00106   -0.00250 )
   2 H	(    0.00059    0.01253    0.00875 )
   3 H	(    0.00070   -0.01270    0.00819 )
   4 H	(    0.01051   -0.00059   -0.00703 )
   5 H	(   -0.00986   -0.00030   -0.00742 )



*************************************************************
**                                                         **
**          PSPW Atomic Point Charge (APC) Analysis        **
**                                                         **
**   Point charge analysis based on paper by P.E. Blochl   **
**         (J. Chem. Phys. vol 103, page 7422, 1995)       **
**                                                         **
*************************************************************

 nwpw_APC object
 ---------------
 nga =   3 ngs =    15
 Gc  =   2.50000
 APC gamma: 0 0.60000
 APC gamma: 1 0.90000
 APC gamma: 2 1.35000
 - self-consistent

 APC Potential:
   0.085906808   0.007038029   0.010488847   0.010220347   0.014180797

 APC Point Charges:
  -1.528276296   0.389813767   0.380247595   0.380646249   0.377568684


 charge analysis on each atom
 ----------------------------

      no  atom        Qelc        Qion      Qtotal
   -----  ----     -------     -------     -------
       1    C       -5.528       4.000      -1.528
       2    H       -0.610       1.000       0.390
       3    H       -0.620       1.000       0.380
       4    H       -0.619       1.000       0.381
       5    H       -0.622       1.000       0.378
       Total Q      -8.000       8.000      -0.000


 Gaussian coefficients of model density
 --------------------------------------

      no  atom     g=0.000     g=0.600     g=0.900     g=1.350
   -----  ----     -------     -------     -------     -------
       1     C       4.000      -1.879       4.126      -7.775
       2     H       1.000      -0.933       1.108      -0.785
       3     H       1.000      -0.946       1.140      -0.814
       4     H       1.000      -0.960       1.163      -0.823
       5     H       1.000      -0.954       1.149      -0.818


 output psi to filename: ./nwchemex.movecs

 -----------------
 cputime in seconds
 prologue    : 4.858e-01
 main loop   : 9.108e+00
 epilogue    : 9.517e-02
 total       : 9.689e+00
 cputime/step: 1.248e-01 ( 73 evaluations, 23 linesearches)

 Time spent doing      total        step             percent
 total time            5.174306e+01 7.088090e-01     100.00%
 total FFT time        2.516682e+01 3.447510e-01      48.64%
 lagrange multipliers  1.969867e-02 2.698448e-04       0.04%
 local potentials      1.599026e-01 2.190446e-03       0.31%
 non-local potentials  1.062476e+00 1.455447e-02       2.05%
 ffm_dgemm             3.694323e-01 5.060717e-03       0.71%
 fmf_dgemm             2.000022e-01 2.739756e-03       0.39%
 m_diagonalize         4.556421e-03 6.241673e-05       0.01%
 mmm_multiply          3.813920e-04 5.224548e-06       0.00%
 SCVtrans              1.060802e-03 1.453153e-05       0.00%

 >>> job completed at     Wed Mar 22 13:22:52 2023 <<<
